2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine

C12H16N2O — CID 105456448

IUPAC2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine
SMILESCc1cccc(C2=NOC(CCN)C2)c1
InChIInChI=1S/C12H16N2O/c1-9-3-2-4-10(7-9)12-8-11(5-6-13)15-14-12/h2-4,7,11H,5-6,8,13H2,1H3
InChIKeyZKMICQJNQOGWQK-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.84
Rot. Bonds3

About 2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine

2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine (PubChem CID 105456448) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine
PubChem CID105456448
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine
SMILESCc1cccc(C2=NOC(CCN)C2)c1
InChIInChI=1S/C12H16N2O/c1-9-3-2-4-10(7-9)12-8-11(5-6-13)15-14-12/h2-4,7,11H,5-6,8,13H2,1H3
InChIKeyZKMICQJNQOGWQK-UHFFFAOYSA-N
XLogP1.84
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine
CID 105456450
[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 95348459
4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215400
2-[(2R)-7-(3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine
CID 125485635
[3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 115529333
methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate
CID 92560557
3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
CID 138691686
[3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride
CID 102555158
5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
CID 86091004
3-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]phenol
CID 71561964
3-[2-(3-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine
CID 115060983
3-(3-chlorophenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole
CID 132942091

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine (CID 105456448) is 2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine is Cc1cccc(C2=NOC(CCN)C2)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine?
The InChIKey is ZKMICQJNQOGWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9-3-2-4-10(7-9)12-8-11(5-6-13)15-14-12/h2-4,7,11H,5-6,8,13H2,1H3.
What are the key properties of 2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine?
2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine has a molecular weight of 204.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine is sourced from PubChem (CID 105456448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).